Project name: 1691

Status: done

Started: 2026-02-09 19:08:39
Chain sequence(s) A: GCCGGSDCSSCTGACTGCGSCTNCTTCTGSTSCANATTCTGSTNCTSATTCTGSSSCSNATTCTGSSGCSGATACTTNSGCSGSWPGS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4de5d771943aed/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)
Show buried residues
Minimal score value
-2.1564
Maximal score value
0.4614
Average score
-0.5044
Total score value
-44.3833
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 G A -0.1243
2 C A 0.1582
3 C A -0.3481
4 G A -0.9218
5 G A -1.2436
6 S A -1.5093
7 D A -2.1564
8 C A 0.0000
9 S A -1.0073
10 S A -0.6128
11 C A -0.3946
12 T A -0.3330
13 G A -0.2645
14 A A -0.0272
15 C A 0.0000
16 T A -0.6316
17 G A -1.1381
18 C A 0.0000
19 G A -1.2071
20 S A -1.2058
21 C A 0.0000
22 T A -1.3410
23 N A -1.7763
24 C A 0.0000
25 T A -0.6150
26 T A -0.2811
27 C A 0.0000
28 T A -0.5910
29 G A -0.9278
30 S A 0.0000
31 T A -0.8572
32 S A -0.8300
33 C A 0.0000
34 A A -1.2115
35 N A -1.7902
36 A A 0.0000
37 T A -0.6717
38 T A -0.2638
39 C A 0.0000
40 T A -0.5951
41 G A -0.9522
42 S A 0.0000
43 T A -0.7935
44 N A -0.9699
45 C A 0.0000
46 T A -1.0987
47 S A -1.2473
48 A A 0.0000
49 T A -0.5835
50 T A -0.2594
51 C A 0.0000
52 T A -0.5727
53 G A -0.9485
54 S A 0.0000
55 S A -0.7023
56 S A -0.6799
57 C A 0.0000
58 S A -1.0728
59 N A -1.5979
60 A A 0.0000
61 T A -0.4849
62 T A -0.1885
63 C A 0.0000
64 T A -0.4034
65 G A -0.8050
66 S A 0.0000
67 S A -0.3968
68 G A 0.0000
69 C A 0.0000
70 S A -0.6744
71 G A -1.0344
72 A A -0.7347
73 T A -0.3744
74 A A -0.0821
75 C A 0.0612
76 T A -0.1222
77 T A -0.3639
78 N A -0.5414
79 S A -0.3672
80 G A 0.0000
81 C A -0.2034
82 S A -0.4135
83 G A -0.4666
84 S A -0.1814
85 W A 0.4614
86 P A -0.1441
87 G A -0.3845
88 S A -0.3415
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1017 2.9425 View CSV PDB
4.5 -0.1144 2.9425 View CSV PDB
5.0 -0.1289 2.9425 View CSV PDB
5.5 -0.144 2.9425 View CSV PDB
6.0 -0.1594 2.9425 View CSV PDB
6.5 -0.1748 2.9425 View CSV PDB
7.0 -0.1902 2.9425 View CSV PDB
7.5 -0.2053 2.9425 View CSV PDB
8.0 -0.2198 2.9425 View CSV PDB
8.5 -0.2326 2.9425 View CSV PDB
9.0 -0.242 2.9425 View CSV PDB